Starting phenix.real_space_refine on Mon Mar 25 23:39:56 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.35 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8daq_27272/03_2024/8daq_27272.pdb" } resolution = 4.35 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.054 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 164 5.16 5 C 16708 2.51 5 N 4520 2.21 5 O 4944 1.98 5 H 25764 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 145": "OD1" <-> "OD2" Residue "A GLU 390": "OE1" <-> "OE2" Residue "B PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 39": "OD1" <-> "OD2" Residue "B PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 308": "OD1" <-> "OD2" Residue "C TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 145": "OD1" <-> "OD2" Residue "C GLU 390": "OE1" <-> "OE2" Residue "D PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 39": "OD1" <-> "OD2" Residue "D PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 308": "OD1" <-> "OD2" Residue "E TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 145": "OD1" <-> "OD2" Residue "E GLU 390": "OE1" <-> "OE2" Residue "F PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 39": "OD1" <-> "OD2" Residue "F PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 308": "OD1" <-> "OD2" Residue "G TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ASP 145": "OD1" <-> "OD2" Residue "G GLU 390": "OE1" <-> "OE2" Residue "H PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 39": "OD1" <-> "OD2" Residue "H PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 308": "OD1" <-> "OD2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 52100 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 6568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 6568 Classifications: {'peptide': 438} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 410} Chain: "B" Number of atoms: 6429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 6429 Classifications: {'peptide': 415} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 386} Chain: "C" Number of atoms: 6568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 6568 Classifications: {'peptide': 438} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 410} Chain: "D" Number of atoms: 6429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 6429 Classifications: {'peptide': 415} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 386} Chain: "E" Number of atoms: 6568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 6568 Classifications: {'peptide': 438} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 410} Chain: "F" Number of atoms: 6429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 6429 Classifications: {'peptide': 415} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 386} Chain: "G" Number of atoms: 6568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 6568 Classifications: {'peptide': 438} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 410} Chain: "H" Number of atoms: 6429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 6429 Classifications: {'peptide': 415} Modifications used: {'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 386} Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 22.68, per 1000 atoms: 0.44 Number of scatterers: 52100 At special positions: 0 Unit cell: (182.4, 160.8, 172.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 164 16.00 O 4944 8.00 N 4520 7.00 C 16708 6.00 H 25764 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=56, symmetry=0 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 114 " distance=2.03 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 94 " distance=2.03 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS A 68 " - pdb=" SG CYS A 78 " distance=2.03 Simple disulfide: pdb=" SG CYS A 259 " - pdb=" SG CYS A 271 " distance=2.03 Simple disulfide: pdb=" SG CYS A 301 " - pdb=" SG CYS A 376 " distance=2.03 Simple disulfide: pdb=" SG CYS A 306 " - pdb=" SG CYS A 380 " distance=2.03 Simple disulfide: pdb=" SG CYS A 328 " - pdb=" SG CYS A 370 " distance=2.03 Simple disulfide: pdb=" SG CYS B 19 " - pdb=" SG CYS B 127 " distance=2.03 Simple disulfide: pdb=" SG CYS B 22 " - pdb=" SG CYS B 28 " distance=2.03 Simple disulfide: pdb=" SG CYS B 94 " - pdb=" SG CYS B 108 " distance=2.03 Simple disulfide: pdb=" SG CYS B 155 " - pdb=" SG CYS B 269 " distance=2.03 Simple disulfide: pdb=" SG CYS B 204 " - pdb=" SG CYS B 229 " distance=2.03 Simple disulfide: pdb=" SG CYS B 206 " - pdb=" SG CYS B 223 " distance=2.03 Simple disulfide: pdb=" SG CYS C 49 " - pdb=" SG CYS C 114 " distance=2.03 Simple disulfide: pdb=" SG CYS C 62 " - pdb=" SG CYS C 94 " distance=2.03 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS C 68 " - pdb=" SG CYS C 78 " distance=2.03 Simple disulfide: pdb=" SG CYS C 259 " - pdb=" SG CYS C 271 " distance=2.03 Simple disulfide: pdb=" SG CYS C 301 " - pdb=" SG CYS C 376 " distance=2.03 Simple disulfide: pdb=" SG CYS C 306 " - pdb=" SG CYS C 380 " distance=2.03 Simple disulfide: pdb=" SG CYS C 328 " - pdb=" SG CYS C 370 " distance=2.03 Simple disulfide: pdb=" SG CYS D 19 " - pdb=" SG CYS D 127 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 28 " distance=2.03 Simple disulfide: pdb=" SG CYS D 94 " - pdb=" SG CYS D 108 " distance=2.03 Simple disulfide: pdb=" SG CYS D 155 " - pdb=" SG CYS D 269 " distance=2.03 Simple disulfide: pdb=" SG CYS D 204 " - pdb=" SG CYS D 229 " distance=2.03 Simple disulfide: pdb=" SG CYS D 206 " - pdb=" SG CYS D 223 " distance=2.03 Simple disulfide: pdb=" SG CYS E 49 " - pdb=" SG CYS E 114 " distance=2.03 Simple disulfide: pdb=" SG CYS E 62 " - pdb=" SG CYS E 94 " distance=2.03 Simple disulfide: pdb=" SG CYS E 63 " - pdb=" SG CYS E 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 68 " - pdb=" SG CYS E 78 " distance=2.03 Simple disulfide: pdb=" SG CYS E 259 " - pdb=" SG CYS E 271 " distance=2.03 Simple disulfide: pdb=" SG CYS E 301 " - pdb=" SG CYS E 376 " distance=2.03 Simple disulfide: pdb=" SG CYS E 306 " - pdb=" SG CYS E 380 " distance=2.03 Simple disulfide: pdb=" SG CYS E 328 " - pdb=" SG CYS E 370 " distance=2.03 Simple disulfide: pdb=" SG CYS F 19 " - pdb=" SG CYS F 127 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 28 " distance=2.03 Simple disulfide: pdb=" SG CYS F 94 " - pdb=" SG CYS F 108 " distance=2.03 Simple disulfide: pdb=" SG CYS F 155 " - pdb=" SG CYS F 269 " distance=2.03 Simple disulfide: pdb=" SG CYS F 204 " - pdb=" SG CYS F 229 " distance=2.03 Simple disulfide: pdb=" SG CYS F 206 " - pdb=" SG CYS F 223 " distance=2.03 Simple disulfide: pdb=" SG CYS G 49 " - pdb=" SG CYS G 114 " distance=2.03 Simple disulfide: pdb=" SG CYS G 62 " - pdb=" SG CYS G 94 " distance=2.03 Simple disulfide: pdb=" SG CYS G 63 " - pdb=" SG CYS G 96 " distance=2.03 Simple disulfide: pdb=" SG CYS G 68 " - pdb=" SG CYS G 78 " distance=2.03 Simple disulfide: pdb=" SG CYS G 259 " - pdb=" SG CYS G 271 " distance=2.03 Simple disulfide: pdb=" SG CYS G 301 " - pdb=" SG CYS G 376 " distance=2.03 Simple disulfide: pdb=" SG CYS G 306 " - pdb=" SG CYS G 380 " distance=2.03 Simple disulfide: pdb=" SG CYS G 328 " - pdb=" SG CYS G 370 " distance=2.03 Simple disulfide: pdb=" SG CYS H 19 " - pdb=" SG CYS H 127 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 28 " distance=2.03 Simple disulfide: pdb=" SG CYS H 94 " - pdb=" SG CYS H 108 " distance=2.03 Simple disulfide: pdb=" SG CYS H 155 " - pdb=" SG CYS H 269 " distance=2.03 Simple disulfide: pdb=" SG CYS H 204 " - pdb=" SG CYS H 229 " distance=2.03 Simple disulfide: pdb=" SG CYS H 206 " - pdb=" SG CYS H 223 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A 501 " - " ASN A 139 " " NAG B 501 " - " ASN B 199 " " NAG C 501 " - " ASN C 139 " " NAG D 501 " - " ASN D 199 " " NAG E 501 " - " ASN E 139 " " NAG F 501 " - " ASN F 199 " " NAG G 501 " - " ASN G 139 " " NAG H 501 " - " ASN H 199 " Time building additional restraints: 40.07 Conformation dependent library (CDL) restraints added in 5.9 seconds 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6360 Finding SS restraints... Secondary structure from input PDB file: 44 helices and 77 sheets defined 13.4% alpha, 33.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.21 Creating SS restraints... Processing helix chain 'A' and resid 113 through 118 Processing helix chain 'A' and resid 238 through 246 removed outlier: 3.506A pdb=" N MET A 242 " --> pdb=" O SER A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 254 Processing helix chain 'A' and resid 255 through 259 removed outlier: 4.136A pdb=" N GLY A 258 " --> pdb=" O ALA A 255 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS A 259 " --> pdb=" O PRO A 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 255 through 259' Processing helix chain 'A' and resid 403 through 414 Processing helix chain 'A' and resid 416 through 438 removed outlier: 3.960A pdb=" N LEU A 420 " --> pdb=" O GLY A 416 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG A 438 " --> pdb=" O LEU A 434 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 84 No H-bonds generated for 'chain 'B' and resid 82 through 84' Processing helix chain 'B' and resid 179 through 181 No H-bonds generated for 'chain 'B' and resid 179 through 181' Processing helix chain 'B' and resid 358 through 365 removed outlier: 3.572A pdb=" N TYR B 362 " --> pdb=" O ILE B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 370 through 401 removed outlier: 4.138A pdb=" N LEU B 374 " --> pdb=" O THR B 370 " (cutoff:3.500A) Processing helix chain 'B' and resid 412 through 419 Processing helix chain 'C' and resid 113 through 118 Processing helix chain 'C' and resid 238 through 246 removed outlier: 3.507A pdb=" N MET C 242 " --> pdb=" O SER C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 254 Processing helix chain 'C' and resid 255 through 259 removed outlier: 4.136A pdb=" N GLY C 258 " --> pdb=" O ALA C 255 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS C 259 " --> pdb=" O PRO C 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 255 through 259' Processing helix chain 'C' and resid 403 through 414 Processing helix chain 'C' and resid 416 through 438 removed outlier: 3.960A pdb=" N LEU C 420 " --> pdb=" O GLY C 416 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG C 438 " --> pdb=" O LEU C 434 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 84 No H-bonds generated for 'chain 'D' and resid 82 through 84' Processing helix chain 'D' and resid 179 through 181 No H-bonds generated for 'chain 'D' and resid 179 through 181' Processing helix chain 'D' and resid 358 through 365 removed outlier: 3.571A pdb=" N TYR D 362 " --> pdb=" O ILE D 358 " (cutoff:3.500A) Processing helix chain 'D' and resid 370 through 401 removed outlier: 4.138A pdb=" N LEU D 374 " --> pdb=" O THR D 370 " (cutoff:3.500A) Processing helix chain 'D' and resid 412 through 419 Processing helix chain 'E' and resid 113 through 118 Processing helix chain 'E' and resid 238 through 246 removed outlier: 3.506A pdb=" N MET E 242 " --> pdb=" O SER E 238 " (cutoff:3.500A) Processing helix chain 'E' and resid 250 through 254 Processing helix chain 'E' and resid 255 through 259 removed outlier: 4.136A pdb=" N GLY E 258 " --> pdb=" O ALA E 255 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS E 259 " --> pdb=" O PRO E 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 255 through 259' Processing helix chain 'E' and resid 403 through 414 Processing helix chain 'E' and resid 416 through 438 removed outlier: 3.960A pdb=" N LEU E 420 " --> pdb=" O GLY E 416 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG E 438 " --> pdb=" O LEU E 434 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 84 No H-bonds generated for 'chain 'F' and resid 82 through 84' Processing helix chain 'F' and resid 179 through 181 No H-bonds generated for 'chain 'F' and resid 179 through 181' Processing helix chain 'F' and resid 358 through 365 removed outlier: 3.571A pdb=" N TYR F 362 " --> pdb=" O ILE F 358 " (cutoff:3.500A) Processing helix chain 'F' and resid 370 through 401 removed outlier: 4.138A pdb=" N LEU F 374 " --> pdb=" O THR F 370 " (cutoff:3.500A) Processing helix chain 'F' and resid 412 through 419 Processing helix chain 'G' and resid 113 through 118 Processing helix chain 'G' and resid 238 through 246 removed outlier: 3.506A pdb=" N MET G 242 " --> pdb=" O SER G 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 250 through 254 Processing helix chain 'G' and resid 255 through 259 removed outlier: 4.135A pdb=" N GLY G 258 " --> pdb=" O ALA G 255 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS G 259 " --> pdb=" O PRO G 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 255 through 259' Processing helix chain 'G' and resid 403 through 414 Processing helix chain 'G' and resid 416 through 438 removed outlier: 3.961A pdb=" N LEU G 420 " --> pdb=" O GLY G 416 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG G 438 " --> pdb=" O LEU G 434 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 84 No H-bonds generated for 'chain 'H' and resid 82 through 84' Processing helix chain 'H' and resid 179 through 181 No H-bonds generated for 'chain 'H' and resid 179 through 181' Processing helix chain 'H' and resid 358 through 365 removed outlier: 3.571A pdb=" N TYR H 362 " --> pdb=" O ILE H 358 " (cutoff:3.500A) Processing helix chain 'H' and resid 370 through 401 removed outlier: 4.138A pdb=" N LEU H 374 " --> pdb=" O THR H 370 " (cutoff:3.500A) Processing helix chain 'H' and resid 412 through 419 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 8 Processing sheet with id=AA2, first strand: chain 'A' and resid 15 through 21 removed outlier: 3.577A pdb=" N LEU A 27 " --> pdb=" O VAL A 19 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARG A 21 " --> pdb=" O ALA A 25 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA A 25 " --> pdb=" O ARG A 21 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE A 31 " --> pdb=" O VAL A 136 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N VAL A 136 " --> pdb=" O ILE A 31 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL A 33 " --> pdb=" O ARG A 134 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG A 134 " --> pdb=" O VAL A 33 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER A 41 " --> pdb=" O THR A 126 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR A 126 " --> pdb=" O SER A 41 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN A 43 " --> pdb=" O VAL A 124 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL A 124 " --> pdb=" O ASN A 43 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU A 45 " --> pdb=" O LEU A 122 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU A 122 " --> pdb=" O GLU A 45 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL A 47 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N VAL A 120 " --> pdb=" O VAL A 47 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 141 through 147 removed outlier: 6.556A pdb=" N VAL A 120 " --> pdb=" O VAL A 47 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL A 47 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU A 122 " --> pdb=" O GLU A 45 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU A 45 " --> pdb=" O LEU A 122 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL A 124 " --> pdb=" O ASN A 43 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN A 43 " --> pdb=" O VAL A 124 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR A 126 " --> pdb=" O SER A 41 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER A 41 " --> pdb=" O THR A 126 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG A 134 " --> pdb=" O VAL A 33 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL A 33 " --> pdb=" O ARG A 134 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N VAL A 136 " --> pdb=" O ILE A 31 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE A 31 " --> pdb=" O VAL A 136 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR A 107 " --> pdb=" O VAL A 54 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR A 107 " --> pdb=" O VAL A 54 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 87 through 88 Processing sheet with id=AA7, first strand: chain 'A' and resid 203 through 204 removed outlier: 3.580A pdb=" N VAL A 214 " --> pdb=" O GLN A 204 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 296 through 306 removed outlier: 4.316A pdb=" N VAL A 299 " --> pdb=" O GLN A 319 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLN A 319 " --> pdb=" O VAL A 299 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N CYS A 301 " --> pdb=" O THR A 317 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N THR A 317 " --> pdb=" O CYS A 301 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N VAL A 303 " --> pdb=" O SER A 315 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N SER A 315 " --> pdb=" O VAL A 303 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 343 through 345 removed outlier: 3.818A pdb=" N THR A 344 " --> pdb=" O CYS A 328 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS A 328 " --> pdb=" O THR A 344 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 17 through 19 Processing sheet with id=AB2, first strand: chain 'B' and resid 37 through 38 removed outlier: 6.024A pdb=" N GLN B 107 " --> pdb=" O ARG B 96 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ARG B 96 " --> pdb=" O GLN B 107 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 53 through 54 removed outlier: 3.850A pdb=" N TYR B 72 " --> pdb=" O LYS B 79 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 86 through 89 removed outlier: 4.155A pdb=" N ASP B 112 " --> pdb=" O LYS B 131 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 151 through 158 Processing sheet with id=AB6, first strand: chain 'B' and resid 166 through 171 removed outlier: 5.609A pdb=" N GLY B 167 " --> pdb=" O ILE B 260 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ILE B 260 " --> pdb=" O GLY B 167 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 183 through 184 Processing sheet with id=AB8, first strand: chain 'B' and resid 210 through 213 removed outlier: 3.939A pdb=" N THR B 201 " --> pdb=" O TYR B 232 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 278 through 279 Processing sheet with id=AC1, first strand: chain 'B' and resid 296 through 300 Processing sheet with id=AC2, first strand: chain 'C' and resid 2 through 8 Processing sheet with id=AC3, first strand: chain 'C' and resid 15 through 21 removed outlier: 3.577A pdb=" N LEU C 27 " --> pdb=" O VAL C 19 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARG C 21 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA C 25 " --> pdb=" O ARG C 21 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE C 31 " --> pdb=" O VAL C 136 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N VAL C 136 " --> pdb=" O ILE C 31 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL C 33 " --> pdb=" O ARG C 134 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ARG C 134 " --> pdb=" O VAL C 33 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER C 41 " --> pdb=" O THR C 126 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR C 126 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN C 43 " --> pdb=" O VAL C 124 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL C 124 " --> pdb=" O ASN C 43 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU C 45 " --> pdb=" O LEU C 122 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU C 122 " --> pdb=" O GLU C 45 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N VAL C 47 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N VAL C 120 " --> pdb=" O VAL C 47 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 141 through 147 removed outlier: 6.555A pdb=" N VAL C 120 " --> pdb=" O VAL C 47 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N VAL C 47 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU C 122 " --> pdb=" O GLU C 45 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU C 45 " --> pdb=" O LEU C 122 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL C 124 " --> pdb=" O ASN C 43 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN C 43 " --> pdb=" O VAL C 124 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR C 126 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER C 41 " --> pdb=" O THR C 126 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N ARG C 134 " --> pdb=" O VAL C 33 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL C 33 " --> pdb=" O ARG C 134 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N VAL C 136 " --> pdb=" O ILE C 31 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE C 31 " --> pdb=" O VAL C 136 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR C 107 " --> pdb=" O VAL C 54 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR C 107 " --> pdb=" O VAL C 54 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 87 through 88 Processing sheet with id=AC8, first strand: chain 'C' and resid 203 through 204 removed outlier: 3.580A pdb=" N VAL C 214 " --> pdb=" O GLN C 204 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 296 through 306 removed outlier: 4.315A pdb=" N VAL C 299 " --> pdb=" O GLN C 319 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLN C 319 " --> pdb=" O VAL C 299 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N CYS C 301 " --> pdb=" O THR C 317 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N THR C 317 " --> pdb=" O CYS C 301 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL C 303 " --> pdb=" O SER C 315 " (cutoff:3.500A) removed outlier: 8.003A pdb=" N SER C 315 " --> pdb=" O VAL C 303 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 343 through 345 removed outlier: 3.819A pdb=" N THR C 344 " --> pdb=" O CYS C 328 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS C 328 " --> pdb=" O THR C 344 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 17 through 19 Processing sheet with id=AD3, first strand: chain 'D' and resid 37 through 38 removed outlier: 6.024A pdb=" N GLN D 107 " --> pdb=" O ARG D 96 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ARG D 96 " --> pdb=" O GLN D 107 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 53 through 54 removed outlier: 3.850A pdb=" N TYR D 72 " --> pdb=" O LYS D 79 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 86 through 89 removed outlier: 4.155A pdb=" N ASP D 112 " --> pdb=" O LYS D 131 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 151 through 158 Processing sheet with id=AD7, first strand: chain 'D' and resid 166 through 171 removed outlier: 5.609A pdb=" N GLY D 167 " --> pdb=" O ILE D 260 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ILE D 260 " --> pdb=" O GLY D 167 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 183 through 184 Processing sheet with id=AD9, first strand: chain 'D' and resid 210 through 213 removed outlier: 3.939A pdb=" N THR D 201 " --> pdb=" O TYR D 232 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 278 through 279 Processing sheet with id=AE2, first strand: chain 'D' and resid 296 through 300 Processing sheet with id=AE3, first strand: chain 'E' and resid 2 through 8 Processing sheet with id=AE4, first strand: chain 'E' and resid 15 through 21 removed outlier: 3.578A pdb=" N LEU E 27 " --> pdb=" O VAL E 19 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARG E 21 " --> pdb=" O ALA E 25 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ALA E 25 " --> pdb=" O ARG E 21 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N ILE E 31 " --> pdb=" O VAL E 136 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N VAL E 136 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N VAL E 33 " --> pdb=" O ARG E 134 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG E 134 " --> pdb=" O VAL E 33 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER E 41 " --> pdb=" O THR E 126 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N THR E 126 " --> pdb=" O SER E 41 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN E 43 " --> pdb=" O VAL E 124 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N VAL E 124 " --> pdb=" O ASN E 43 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU E 45 " --> pdb=" O LEU E 122 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N LEU E 122 " --> pdb=" O GLU E 45 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL E 47 " --> pdb=" O VAL E 120 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N VAL E 120 " --> pdb=" O VAL E 47 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 141 through 147 removed outlier: 6.556A pdb=" N VAL E 120 " --> pdb=" O VAL E 47 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL E 47 " --> pdb=" O VAL E 120 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N LEU E 122 " --> pdb=" O GLU E 45 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU E 45 " --> pdb=" O LEU E 122 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N VAL E 124 " --> pdb=" O ASN E 43 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN E 43 " --> pdb=" O VAL E 124 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N THR E 126 " --> pdb=" O SER E 41 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER E 41 " --> pdb=" O THR E 126 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG E 134 " --> pdb=" O VAL E 33 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N VAL E 33 " --> pdb=" O ARG E 134 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N VAL E 136 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N ILE E 31 " --> pdb=" O VAL E 136 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR E 107 " --> pdb=" O VAL E 54 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR E 107 " --> pdb=" O VAL E 54 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 87 through 88 Processing sheet with id=AE9, first strand: chain 'E' and resid 203 through 204 removed outlier: 3.580A pdb=" N VAL E 214 " --> pdb=" O GLN E 204 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 296 through 306 removed outlier: 4.315A pdb=" N VAL E 299 " --> pdb=" O GLN E 319 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLN E 319 " --> pdb=" O VAL E 299 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N CYS E 301 " --> pdb=" O THR E 317 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N THR E 317 " --> pdb=" O CYS E 301 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL E 303 " --> pdb=" O SER E 315 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N SER E 315 " --> pdb=" O VAL E 303 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 343 through 345 removed outlier: 3.818A pdb=" N THR E 344 " --> pdb=" O CYS E 328 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS E 328 " --> pdb=" O THR E 344 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 387 through 388 Processing sheet with id=AF4, first strand: chain 'F' and resid 17 through 19 Processing sheet with id=AF5, first strand: chain 'F' and resid 37 through 38 removed outlier: 6.024A pdb=" N GLN F 107 " --> pdb=" O ARG F 96 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ARG F 96 " --> pdb=" O GLN F 107 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 53 through 54 removed outlier: 3.850A pdb=" N TYR F 72 " --> pdb=" O LYS F 79 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 86 through 89 removed outlier: 4.154A pdb=" N ASP F 112 " --> pdb=" O LYS F 131 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 151 through 158 Processing sheet with id=AF9, first strand: chain 'F' and resid 166 through 171 removed outlier: 5.610A pdb=" N GLY F 167 " --> pdb=" O ILE F 260 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ILE F 260 " --> pdb=" O GLY F 167 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 183 through 184 Processing sheet with id=AG2, first strand: chain 'F' and resid 210 through 213 removed outlier: 3.939A pdb=" N THR F 201 " --> pdb=" O TYR F 232 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 278 through 279 Processing sheet with id=AG4, first strand: chain 'F' and resid 296 through 300 Processing sheet with id=AG5, first strand: chain 'G' and resid 2 through 8 Processing sheet with id=AG6, first strand: chain 'G' and resid 15 through 21 removed outlier: 3.577A pdb=" N LEU G 27 " --> pdb=" O VAL G 19 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARG G 21 " --> pdb=" O ALA G 25 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA G 25 " --> pdb=" O ARG G 21 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE G 31 " --> pdb=" O VAL G 136 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N VAL G 136 " --> pdb=" O ILE G 31 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL G 33 " --> pdb=" O ARG G 134 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG G 134 " --> pdb=" O VAL G 33 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER G 41 " --> pdb=" O THR G 126 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR G 126 " --> pdb=" O SER G 41 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN G 43 " --> pdb=" O VAL G 124 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL G 124 " --> pdb=" O ASN G 43 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU G 45 " --> pdb=" O LEU G 122 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU G 122 " --> pdb=" O GLU G 45 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL G 47 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N VAL G 120 " --> pdb=" O VAL G 47 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'G' and resid 141 through 147 removed outlier: 6.556A pdb=" N VAL G 120 " --> pdb=" O VAL G 47 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N VAL G 47 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N LEU G 122 " --> pdb=" O GLU G 45 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLU G 45 " --> pdb=" O LEU G 122 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N VAL G 124 " --> pdb=" O ASN G 43 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASN G 43 " --> pdb=" O VAL G 124 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N THR G 126 " --> pdb=" O SER G 41 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER G 41 " --> pdb=" O THR G 126 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ARG G 134 " --> pdb=" O VAL G 33 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL G 33 " --> pdb=" O ARG G 134 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N VAL G 136 " --> pdb=" O ILE G 31 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ILE G 31 " --> pdb=" O VAL G 136 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR G 107 " --> pdb=" O VAL G 54 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 51 through 54 removed outlier: 3.763A pdb=" N TYR G 107 " --> pdb=" O VAL G 54 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'G' and resid 87 through 88 Processing sheet with id=AH2, first strand: chain 'G' and resid 203 through 204 removed outlier: 3.579A pdb=" N VAL G 214 " --> pdb=" O GLN G 204 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'G' and resid 296 through 306 removed outlier: 4.315A pdb=" N VAL G 299 " --> pdb=" O GLN G 319 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLN G 319 " --> pdb=" O VAL G 299 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N CYS G 301 " --> pdb=" O THR G 317 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N THR G 317 " --> pdb=" O CYS G 301 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL G 303 " --> pdb=" O SER G 315 " (cutoff:3.500A) removed outlier: 8.004A pdb=" N SER G 315 " --> pdb=" O VAL G 303 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'G' and resid 343 through 345 removed outlier: 3.819A pdb=" N THR G 344 " --> pdb=" O CYS G 328 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N CYS G 328 " --> pdb=" O THR G 344 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 17 through 19 Processing sheet with id=AH6, first strand: chain 'H' and resid 37 through 38 removed outlier: 6.024A pdb=" N GLN H 107 " --> pdb=" O ARG H 96 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ARG H 96 " --> pdb=" O GLN H 107 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 53 through 54 removed outlier: 3.850A pdb=" N TYR H 72 " --> pdb=" O LYS H 79 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 86 through 89 removed outlier: 4.154A pdb=" N ASP H 112 " --> pdb=" O LYS H 131 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 151 through 158 Processing sheet with id=AI1, first strand: chain 'H' and resid 166 through 171 removed outlier: 5.609A pdb=" N GLY H 167 " --> pdb=" O ILE H 260 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE H 260 " --> pdb=" O GLY H 167 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 183 through 184 Processing sheet with id=AI3, first strand: chain 'H' and resid 210 through 213 removed outlier: 3.939A pdb=" N THR H 201 " --> pdb=" O TYR H 232 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 278 through 279 Processing sheet with id=AI5, first strand: chain 'H' and resid 296 through 300 842 hydrogen bonds defined for protein. 2199 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 20.46 Time building geometry restraints manager: 41.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 25764 1.04 - 1.24: 2429 1.24 - 1.43: 9199 1.43 - 1.63: 15208 1.63 - 1.83: 196 Bond restraints: 52796 Sorted by residual: bond pdb=" N PHE A 1 " pdb=" H2 PHE A 1 " ideal model delta sigma weight residual 0.890 0.961 -0.071 2.00e-02 2.50e+03 1.25e+01 bond pdb=" N PHE E 1 " pdb=" H3 PHE E 1 " ideal model delta sigma weight residual 0.890 0.961 -0.071 2.00e-02 2.50e+03 1.25e+01 bond pdb=" N ILE D 5 " pdb=" H2 ILE D 5 " ideal model delta sigma weight residual 0.890 0.960 -0.070 2.00e-02 2.50e+03 1.24e+01 bond pdb=" N ILE F 5 " pdb=" H3 ILE F 5 " ideal model delta sigma weight residual 0.890 0.960 -0.070 2.00e-02 2.50e+03 1.23e+01 bond pdb=" N PHE C 1 " pdb=" H3 PHE C 1 " ideal model delta sigma weight residual 0.890 0.960 -0.070 2.00e-02 2.50e+03 1.23e+01 ... (remaining 52791 not shown) Histogram of bond angle deviations from ideal: 34.21 - 54.65: 8 54.65 - 75.09: 4 75.09 - 95.54: 8 95.54 - 115.98: 69172 115.98 - 136.42: 26320 Bond angle restraints: 95512 Sorted by residual: angle pdb=" H1 ILE H 5 " pdb=" N ILE H 5 " pdb=" H2 ILE H 5 " ideal model delta sigma weight residual 109.47 34.21 75.26 3.00e+00 1.11e-01 6.29e+02 angle pdb=" H1 ILE B 5 " pdb=" N ILE B 5 " pdb=" H2 ILE B 5 " ideal model delta sigma weight residual 109.47 34.21 75.26 3.00e+00 1.11e-01 6.29e+02 angle pdb=" H1 ILE D 5 " pdb=" N ILE D 5 " pdb=" H2 ILE D 5 " ideal model delta sigma weight residual 109.47 34.24 75.23 3.00e+00 1.11e-01 6.29e+02 angle pdb=" H1 ILE F 5 " pdb=" N ILE F 5 " pdb=" H2 ILE F 5 " ideal model delta sigma weight residual 109.47 34.30 75.17 3.00e+00 1.11e-01 6.28e+02 angle pdb=" H1 PHE C 1 " pdb=" N PHE C 1 " pdb=" H2 PHE C 1 " ideal model delta sigma weight residual 109.47 50.17 59.30 3.00e+00 1.11e-01 3.91e+02 ... (remaining 95507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 22830 17.93 - 35.87: 1859 35.87 - 53.80: 610 53.80 - 71.74: 129 71.74 - 89.67: 32 Dihedral angle restraints: 25460 sinusoidal: 13720 harmonic: 11740 Sorted by residual: dihedral pdb=" CB CYS F 206 " pdb=" SG CYS F 206 " pdb=" SG CYS F 223 " pdb=" CB CYS F 223 " ideal model delta sinusoidal sigma weight residual -86.00 -36.78 -49.22 1 1.00e+01 1.00e-02 3.33e+01 dihedral pdb=" CB CYS H 206 " pdb=" SG CYS H 206 " pdb=" SG CYS H 223 " pdb=" CB CYS H 223 " ideal model delta sinusoidal sigma weight residual -86.00 -36.80 -49.20 1 1.00e+01 1.00e-02 3.33e+01 dihedral pdb=" CB CYS D 206 " pdb=" SG CYS D 206 " pdb=" SG CYS D 223 " pdb=" CB CYS D 223 " ideal model delta sinusoidal sigma weight residual -86.00 -36.81 -49.19 1 1.00e+01 1.00e-02 3.33e+01 ... (remaining 25457 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 3716 0.070 - 0.140: 477 0.140 - 0.210: 15 0.210 - 0.279: 0 0.279 - 0.349: 4 Chirality restraints: 4212 Sorted by residual: chirality pdb=" CA ASN H 199 " pdb=" N ASN H 199 " pdb=" C ASN H 199 " pdb=" CB ASN H 199 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.05e+00 chirality pdb=" CA ASN B 199 " pdb=" N ASN B 199 " pdb=" C ASN B 199 " pdb=" CB ASN B 199 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.04e+00 chirality pdb=" CA ASN F 199 " pdb=" N ASN F 199 " pdb=" C ASN F 199 " pdb=" CB ASN F 199 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.02e+00 ... (remaining 4209 not shown) Planarity restraints: 7892 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL D 411 " -0.040 5.00e-02 4.00e+02 6.10e-02 5.95e+00 pdb=" N PRO D 412 " 0.105 5.00e-02 4.00e+02 pdb=" CA PRO D 412 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO D 412 " -0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL H 411 " 0.040 5.00e-02 4.00e+02 6.10e-02 5.95e+00 pdb=" N PRO H 412 " -0.105 5.00e-02 4.00e+02 pdb=" CA PRO H 412 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO H 412 " 0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL F 411 " -0.040 5.00e-02 4.00e+02 6.09e-02 5.93e+00 pdb=" N PRO F 412 " 0.105 5.00e-02 4.00e+02 pdb=" CA PRO F 412 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO F 412 " -0.033 5.00e-02 4.00e+02 ... (remaining 7889 not shown) Histogram of nonbonded interaction distances: 1.44 - 2.07: 1179 2.07 - 2.70: 86465 2.70 - 3.34: 149682 3.34 - 3.97: 186664 3.97 - 4.60: 280616 Nonbonded interactions: 704606 Sorted by model distance: nonbonded pdb=" O GLY A 90 " pdb=" H LYS B 180 " model vdw 1.439 1.850 nonbonded pdb=" O THR B 276 " pdb="HH22 ARG E 220 " model vdw 1.454 1.850 nonbonded pdb=" OE1 GLU E 390 " pdb=" H GLU E 390 " model vdw 1.499 1.850 nonbonded pdb=" OE1 GLU A 390 " pdb=" H GLU A 390 " model vdw 1.499 1.850 nonbonded pdb=" OE1 GLU C 390 " pdb=" H GLU C 390 " model vdw 1.500 1.850 ... (remaining 704601 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.200 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.860 Extract box with map and model: 7.620 Check model and map are aligned: 0.800 Set scattering table: 0.500 Process input model: 155.740 Find NCS groups from input model: 2.450 Set up NCS constraints: 0.310 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 172.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6308 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 27032 Z= 0.191 Angle : 0.562 5.702 36860 Z= 0.303 Chirality : 0.045 0.349 4212 Planarity : 0.004 0.061 4700 Dihedral : 13.373 89.674 9816 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.98 % Favored : 95.02 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.14), residues: 3396 helix: 1.73 (0.28), residues: 340 sheet: -0.86 (0.16), residues: 988 loop : -1.43 (0.13), residues: 2068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 282 HIS 0.006 0.001 HIS H 275 PHE 0.013 0.001 PHE B 29 TYR 0.012 0.001 TYR D 102 ARG 0.004 0.000 ARG F 134 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 679 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 679 time to evaluate : 3.884 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 252 GLN cc_start: 0.7015 (mp10) cc_final: 0.6337 (tm-30) REVERT: A 254 THR cc_start: 0.7717 (p) cc_final: 0.7381 (p) REVERT: A 353 THR cc_start: 0.6005 (m) cc_final: 0.5768 (p) REVERT: C 152 THR cc_start: 0.7614 (t) cc_final: 0.7403 (p) REVERT: D 297 LEU cc_start: 0.8031 (tp) cc_final: 0.7827 (tp) REVERT: E 66 LEU cc_start: 0.8223 (mt) cc_final: 0.7139 (mt) REVERT: G 27 LEU cc_start: 0.4929 (tt) cc_final: 0.4609 (tt) REVERT: G 353 THR cc_start: 0.7232 (m) cc_final: 0.7011 (p) REVERT: H 144 LEU cc_start: 0.7999 (tp) cc_final: 0.7526 (tp) outliers start: 0 outliers final: 0 residues processed: 679 average time/residue: 0.8360 time to fit residues: 867.3510 Evaluate side-chains 430 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 430 time to evaluate : 3.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 283 optimal weight: 7.9990 chunk 254 optimal weight: 5.9990 chunk 141 optimal weight: 3.9990 chunk 86 optimal weight: 5.9990 chunk 171 optimal weight: 6.9990 chunk 136 optimal weight: 6.9990 chunk 263 optimal weight: 0.8980 chunk 101 optimal weight: 4.9990 chunk 160 optimal weight: 2.9990 chunk 196 optimal weight: 0.9990 chunk 305 optimal weight: 8.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 175 HIS B 156 HIS ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 364 ASN ** F 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 175 HIS H 24 HIS H 58 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6558 moved from start: 0.2324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 27032 Z= 0.289 Angle : 0.605 6.602 36860 Z= 0.323 Chirality : 0.044 0.335 4212 Planarity : 0.005 0.057 4700 Dihedral : 4.980 25.870 3856 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 15.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.98 % Favored : 93.02 % Rotamer: Outliers : 0.10 % Allowed : 3.25 % Favored : 96.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.14), residues: 3396 helix: 1.48 (0.29), residues: 364 sheet: -1.25 (0.15), residues: 1176 loop : -1.42 (0.14), residues: 1856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 38 HIS 0.007 0.001 HIS A 230 PHE 0.016 0.002 PHE F 145 TYR 0.012 0.001 TYR F 403 ARG 0.008 0.001 ARG G 21 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 496 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 493 time to evaluate : 4.167 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 152 THR cc_start: 0.7991 (t) cc_final: 0.7734 (p) REVERT: C 246 ASN cc_start: 0.7668 (m110) cc_final: 0.7373 (m-40) REVERT: D 297 LEU cc_start: 0.8264 (tp) cc_final: 0.8051 (tp) REVERT: E 221 LEU cc_start: 0.8097 (mm) cc_final: 0.7846 (mm) outliers start: 3 outliers final: 1 residues processed: 495 average time/residue: 0.8510 time to fit residues: 658.6839 Evaluate side-chains 382 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 381 time to evaluate : 3.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 169 optimal weight: 8.9990 chunk 94 optimal weight: 6.9990 chunk 253 optimal weight: 0.7980 chunk 207 optimal weight: 0.8980 chunk 84 optimal weight: 6.9990 chunk 305 optimal weight: 6.9990 chunk 330 optimal weight: 10.0000 chunk 272 optimal weight: 10.0000 chunk 303 optimal weight: 1.9990 chunk 104 optimal weight: 2.9990 chunk 245 optimal weight: 1.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 175 HIS E 345 HIS E 364 ASN ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 175 HIS ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6543 moved from start: 0.2869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 27032 Z= 0.208 Angle : 0.559 7.524 36860 Z= 0.296 Chirality : 0.044 0.331 4212 Planarity : 0.005 0.051 4700 Dihedral : 4.857 26.166 3856 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 13.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.59 % Favored : 94.41 % Rotamer: Outliers : 0.03 % Allowed : 2.42 % Favored : 97.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.53 (0.14), residues: 3396 helix: 1.45 (0.28), residues: 364 sheet: -1.23 (0.15), residues: 1160 loop : -1.35 (0.14), residues: 1872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP E 89 HIS 0.010 0.001 HIS H 361 PHE 0.023 0.001 PHE G 398 TYR 0.039 0.001 TYR F 21 ARG 0.007 0.000 ARG C 289 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 472 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 471 time to evaluate : 3.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 297 LEU cc_start: 0.8157 (tp) cc_final: 0.7922 (tp) REVERT: E 221 LEU cc_start: 0.8095 (mm) cc_final: 0.7725 (mm) REVERT: F 297 LEU cc_start: 0.7706 (tp) cc_final: 0.7455 (tp) outliers start: 1 outliers final: 0 residues processed: 472 average time/residue: 0.8221 time to fit residues: 613.9972 Evaluate side-chains 372 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 372 time to evaluate : 4.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 302 optimal weight: 9.9990 chunk 229 optimal weight: 7.9990 chunk 158 optimal weight: 4.9990 chunk 33 optimal weight: 8.9990 chunk 145 optimal weight: 6.9990 chunk 205 optimal weight: 0.8980 chunk 306 optimal weight: 0.6980 chunk 324 optimal weight: 6.9990 chunk 160 optimal weight: 2.9990 chunk 290 optimal weight: 7.9990 chunk 87 optimal weight: 4.9990 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6672 moved from start: 0.3505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 27032 Z= 0.294 Angle : 0.601 6.810 36860 Z= 0.321 Chirality : 0.044 0.344 4212 Planarity : 0.005 0.091 4700 Dihedral : 5.121 24.131 3856 Min Nonbonded Distance : 1.793 Molprobity Statistics. All-atom Clashscore : 17.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.80 % Favored : 92.20 % Rotamer: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.75 (0.14), residues: 3396 helix: 1.30 (0.28), residues: 368 sheet: -1.36 (0.15), residues: 1136 loop : -1.53 (0.14), residues: 1892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 38 HIS 0.014 0.002 HIS G 3 PHE 0.023 0.002 PHE B 262 TYR 0.031 0.002 TYR F 21 ARG 0.023 0.001 ARG G 267 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 440 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 440 time to evaluate : 4.011 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 252 GLN cc_start: 0.7919 (mp10) cc_final: 0.7605 (mp10) REVERT: D 297 LEU cc_start: 0.8294 (tp) cc_final: 0.8022 (tp) REVERT: D 344 GLN cc_start: 0.8189 (pm20) cc_final: 0.7971 (pm20) REVERT: F 297 LEU cc_start: 0.7813 (tp) cc_final: 0.7612 (tp) REVERT: G 27 LEU cc_start: 0.6521 (tt) cc_final: 0.6305 (tt) outliers start: 0 outliers final: 0 residues processed: 440 average time/residue: 0.7815 time to fit residues: 554.3169 Evaluate side-chains 349 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 349 time to evaluate : 4.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 270 optimal weight: 5.9990 chunk 184 optimal weight: 7.9990 chunk 4 optimal weight: 3.9990 chunk 241 optimal weight: 5.9990 chunk 134 optimal weight: 9.9990 chunk 277 optimal weight: 0.5980 chunk 224 optimal weight: 0.0370 chunk 0 optimal weight: 10.0000 chunk 165 optimal weight: 1.9990 chunk 291 optimal weight: 4.9990 chunk 81 optimal weight: 9.9990 overall best weight: 2.3264 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 HIS ** G 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6654 moved from start: 0.3776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 27032 Z= 0.240 Angle : 0.569 6.538 36860 Z= 0.303 Chirality : 0.044 0.338 4212 Planarity : 0.005 0.106 4700 Dihedral : 5.075 23.906 3856 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 15.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.10 % Favored : 92.90 % Rotamer: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.71 (0.14), residues: 3396 helix: 1.34 (0.28), residues: 368 sheet: -1.31 (0.15), residues: 1144 loop : -1.51 (0.14), residues: 1884 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 342 HIS 0.009 0.001 HIS G 3 PHE 0.031 0.002 PHE G 414 TYR 0.027 0.001 TYR F 21 ARG 0.008 0.000 ARG A 267 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 456 time to evaluate : 3.875 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 195 MET cc_start: 0.8071 (mpp) cc_final: 0.7502 (mpp) REVERT: D 297 LEU cc_start: 0.8265 (tp) cc_final: 0.7953 (tp) REVERT: E 221 LEU cc_start: 0.8051 (mm) cc_final: 0.7697 (mm) outliers start: 0 outliers final: 0 residues processed: 456 average time/residue: 0.8200 time to fit residues: 594.3583 Evaluate side-chains 356 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 356 time to evaluate : 3.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 109 optimal weight: 3.9990 chunk 292 optimal weight: 3.9990 chunk 64 optimal weight: 9.9990 chunk 190 optimal weight: 0.6980 chunk 80 optimal weight: 7.9990 chunk 325 optimal weight: 6.9990 chunk 269 optimal weight: 0.7980 chunk 150 optimal weight: 3.9990 chunk 27 optimal weight: 4.9990 chunk 107 optimal weight: 2.9990 chunk 170 optimal weight: 6.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 HIS ** G 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6696 moved from start: 0.4112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 27032 Z= 0.256 Angle : 0.576 6.735 36860 Z= 0.307 Chirality : 0.044 0.342 4212 Planarity : 0.004 0.054 4700 Dihedral : 5.112 26.610 3856 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 15.86 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.77 % Favored : 92.20 % Rotamer: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.14), residues: 3396 helix: 1.39 (0.28), residues: 368 sheet: -1.38 (0.15), residues: 1124 loop : -1.59 (0.14), residues: 1904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 409 HIS 0.008 0.001 HIS G 3 PHE 0.026 0.002 PHE H 241 TYR 0.027 0.001 TYR A 46 ARG 0.005 0.000 ARG A 267 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 426 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 426 time to evaluate : 3.817 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 195 MET cc_start: 0.8009 (mpp) cc_final: 0.7450 (mpp) REVERT: D 297 LEU cc_start: 0.8221 (tp) cc_final: 0.7964 (tp) REVERT: E 221 LEU cc_start: 0.8040 (mm) cc_final: 0.7625 (mm) REVERT: F 297 LEU cc_start: 0.7930 (tp) cc_final: 0.7723 (tp) outliers start: 0 outliers final: 0 residues processed: 426 average time/residue: 0.7993 time to fit residues: 544.4392 Evaluate side-chains 332 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 332 time to evaluate : 4.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 313 optimal weight: 0.8980 chunk 36 optimal weight: 3.9990 chunk 185 optimal weight: 0.9990 chunk 237 optimal weight: 0.1980 chunk 183 optimal weight: 0.8980 chunk 273 optimal weight: 4.9990 chunk 181 optimal weight: 7.9990 chunk 323 optimal weight: 7.9990 chunk 202 optimal weight: 6.9990 chunk 197 optimal weight: 0.9980 chunk 149 optimal weight: 7.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 102 GLN ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 HIS ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6619 moved from start: 0.4203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 27032 Z= 0.172 Angle : 0.540 5.875 36860 Z= 0.284 Chirality : 0.045 0.338 4212 Planarity : 0.004 0.053 4700 Dihedral : 4.902 24.267 3856 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.95 % Favored : 93.99 % Rotamer: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.14), residues: 3396 helix: 1.61 (0.28), residues: 368 sheet: -1.19 (0.15), residues: 1148 loop : -1.46 (0.14), residues: 1880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 282 HIS 0.007 0.001 HIS G 3 PHE 0.022 0.001 PHE G 398 TYR 0.049 0.001 TYR F 21 ARG 0.007 0.000 ARG H 294 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 439 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 439 time to evaluate : 4.175 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 146 THR cc_start: 0.5195 (t) cc_final: 0.4960 (t) REVERT: D 297 LEU cc_start: 0.8144 (tp) cc_final: 0.7860 (tp) REVERT: E 221 LEU cc_start: 0.7911 (mm) cc_final: 0.7569 (mm) outliers start: 0 outliers final: 0 residues processed: 439 average time/residue: 0.8199 time to fit residues: 573.1536 Evaluate side-chains 345 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 345 time to evaluate : 3.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 200 optimal weight: 0.9980 chunk 129 optimal weight: 0.7980 chunk 193 optimal weight: 3.9990 chunk 97 optimal weight: 3.9990 chunk 63 optimal weight: 0.0170 chunk 62 optimal weight: 0.8980 chunk 205 optimal weight: 5.9990 chunk 220 optimal weight: 2.9990 chunk 160 optimal weight: 0.0770 chunk 30 optimal weight: 9.9990 chunk 254 optimal weight: 8.9990 overall best weight: 0.5576 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6581 moved from start: 0.4262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 27032 Z= 0.159 Angle : 0.529 6.002 36860 Z= 0.276 Chirality : 0.045 0.339 4212 Planarity : 0.004 0.050 4700 Dihedral : 4.697 24.741 3856 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.36 % Favored : 94.58 % Rotamer: Outliers : 0.00 % Allowed : 0.76 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.15), residues: 3396 helix: 1.80 (0.27), residues: 368 sheet: -1.04 (0.15), residues: 1148 loop : -1.31 (0.15), residues: 1880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 38 HIS 0.007 0.001 HIS G 3 PHE 0.024 0.001 PHE C 95 TYR 0.043 0.001 TYR F 21 ARG 0.007 0.000 ARG H 365 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 443 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 443 time to evaluate : 4.078 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 195 MET cc_start: 0.7917 (mpp) cc_final: 0.7274 (mpp) REVERT: D 208 ASP cc_start: 0.3958 (p0) cc_final: 0.3711 (p0) REVERT: D 297 LEU cc_start: 0.8078 (tp) cc_final: 0.7795 (tp) REVERT: D 392 ILE cc_start: 0.8449 (pt) cc_final: 0.8174 (tt) REVERT: E 221 LEU cc_start: 0.7887 (mm) cc_final: 0.7566 (mm) REVERT: E 387 ILE cc_start: 0.7730 (mp) cc_final: 0.7360 (mm) REVERT: H 345 GLU cc_start: 0.4869 (pm20) cc_final: 0.4585 (pm20) outliers start: 0 outliers final: 0 residues processed: 443 average time/residue: 0.8007 time to fit residues: 564.5129 Evaluate side-chains 358 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 358 time to evaluate : 4.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 294 optimal weight: 10.0000 chunk 310 optimal weight: 6.9990 chunk 283 optimal weight: 7.9990 chunk 301 optimal weight: 5.9990 chunk 181 optimal weight: 6.9990 chunk 131 optimal weight: 0.7980 chunk 236 optimal weight: 4.9990 chunk 92 optimal weight: 5.9990 chunk 272 optimal weight: 5.9990 chunk 285 optimal weight: 2.9990 chunk 300 optimal weight: 1.9990 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 HIS ** G 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6731 moved from start: 0.4645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 27032 Z= 0.312 Angle : 0.594 6.142 36860 Z= 0.317 Chirality : 0.044 0.345 4212 Planarity : 0.004 0.043 4700 Dihedral : 5.040 24.465 3856 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 17.68 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.04 % Favored : 91.87 % Rotamer: Outliers : 0.00 % Allowed : 0.62 % Favored : 99.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.14), residues: 3396 helix: 1.66 (0.28), residues: 368 sheet: -1.25 (0.15), residues: 1148 loop : -1.52 (0.14), residues: 1880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP C 409 HIS 0.007 0.002 HIS D 275 PHE 0.020 0.002 PHE B 262 TYR 0.033 0.002 TYR F 21 ARG 0.008 0.001 ARG H 365 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 429 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 429 time to evaluate : 4.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 297 LEU cc_start: 0.8241 (tp) cc_final: 0.7998 (tp) outliers start: 0 outliers final: 0 residues processed: 429 average time/residue: 0.8019 time to fit residues: 547.4513 Evaluate side-chains 347 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 347 time to evaluate : 4.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 198 optimal weight: 4.9990 chunk 319 optimal weight: 0.3980 chunk 194 optimal weight: 0.9980 chunk 151 optimal weight: 0.6980 chunk 221 optimal weight: 0.8980 chunk 334 optimal weight: 0.9990 chunk 308 optimal weight: 2.9990 chunk 266 optimal weight: 10.0000 chunk 27 optimal weight: 5.9990 chunk 205 optimal weight: 4.9990 chunk 163 optimal weight: 0.3980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6623 moved from start: 0.4654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 27032 Z= 0.171 Angle : 0.542 6.543 36860 Z= 0.283 Chirality : 0.045 0.343 4212 Planarity : 0.004 0.045 4700 Dihedral : 4.769 23.468 3856 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.21 % Favored : 94.73 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.42 (0.15), residues: 3396 helix: 1.92 (0.27), residues: 368 sheet: -1.16 (0.15), residues: 1128 loop : -1.38 (0.14), residues: 1900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 409 HIS 0.008 0.001 HIS H 361 PHE 0.022 0.001 PHE B 262 TYR 0.036 0.001 TYR F 21 ARG 0.009 0.000 ARG H 365 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6792 Ramachandran restraints generated. 3396 Oldfield, 0 Emsley, 3396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 438 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 438 time to evaluate : 3.962 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 297 LEU cc_start: 0.8050 (tp) cc_final: 0.7806 (tp) REVERT: D 392 ILE cc_start: 0.8472 (pt) cc_final: 0.8219 (tt) REVERT: E 221 LEU cc_start: 0.7820 (mm) cc_final: 0.7492 (mm) REVERT: E 387 ILE cc_start: 0.7749 (mp) cc_final: 0.7364 (mm) outliers start: 0 outliers final: 0 residues processed: 438 average time/residue: 0.7800 time to fit residues: 547.7460 Evaluate side-chains 360 residues out of total 2892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 360 time to evaluate : 3.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 211 optimal weight: 4.9990 chunk 283 optimal weight: 10.0000 chunk 81 optimal weight: 20.0000 chunk 245 optimal weight: 10.0000 chunk 39 optimal weight: 0.6980 chunk 74 optimal weight: 0.4980 chunk 266 optimal weight: 8.9990 chunk 111 optimal weight: 8.9990 chunk 274 optimal weight: 1.9990 chunk 33 optimal weight: 10.0000 chunk 49 optimal weight: 6.9990 overall best weight: 3.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.103578 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.083783 restraints weight = 311724.080| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.087121 restraints weight = 129571.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.089110 restraints weight = 69783.391| |-----------------------------------------------------------------------------| r_work (final): 0.3455 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 moved from start: 0.4986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 27032 Z= 0.308 Angle : 0.607 6.142 36860 Z= 0.324 Chirality : 0.044 0.346 4212 Planarity : 0.005 0.045 4700 Dihedral : 5.104 24.071 3856 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 18.64 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.51 % Favored : 91.37 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.14), residues: 3396 helix: 1.77 (0.27), residues: 368 sheet: -1.30 (0.15), residues: 1120 loop : -1.60 (0.14), residues: 1908 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 354 HIS 0.010 0.002 HIS H 361 PHE 0.041 0.002 PHE C 81 TYR 0.034 0.002 TYR F 21 ARG 0.009 0.001 ARG C 79 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11152.31 seconds wall clock time: 198 minutes 22.81 seconds (11902.81 seconds total)